美国计算机科学与工程调查杂志 开放获取

抽象的

Computer assisted SOMFA Tool Validation using 3D-QSAR Study on Selective Inhibitors of Glucagon Receptor

Manju Papreja and Payal Pahwa

Computer assisted SOMFA Tool Validation using 3D-QSAR Study on Selective Inhibitors of Glucagon Receptor

Objective: A Cheminformatics based 3D-QSAR study was performed to test and validate the reliability of SOMFA tool for Drug Design.
Methods: For development of a statistically reliable model and validation of SOMFA tool, 27 molecules belonging to triarylimidaozle scaffold were taken from the reported studies and processed through SOMFA
. Results: During SOMFA investigation, best model obtained using atom based alignment showed good cross-validated correlation coefficient r2 cv (q2) (0.6911), non cross-validated correlation coefficient r2 values (0.7197), low standard estimation of estimation S (0.5541) and high F-test value (51.3441), showing good statistical correlation.
Conclusion: The models thus obtained were accepted by various statistical parameters and thus validate the robustness and reliability of SOMFA tool for drug design.